Structure database (LMSD)

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LM IDLMFA03120055
Common Name7-Acetoxy-7,8-dihydroiodovulone I
Systematic Namemethyl 7S-acetoxy-9-oxo-10-iodo-12S-hydroxy-5Z,10Z,13Z-prostatrienoate-
cyclo[8R,12]
Synonyms-
Exact Mass
532.1281 (neutral)    Calculate m/z:
FormulaC23H33IO6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassClavulones [FA0312]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID10256517
InChIKeyPHLDSBOKGDMUEL-WAALSUGPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H33IO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)1
3-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,1
3-10-/t19-,21-,23+/m0/s1
SMILES[C@@]1(O)(C/C=C\CCCCC)C=C(I)C(=O)[C@@H]1[C@@H](OC(=O)C)/C=C\CCCC(=O)OC
StatusActive
ReferencesNatural halogenated fatty acids: their analogues and derivatives
Valery M Dembitsky and Morris Srebnik
Progress in Lipid Research,41(4), 315-367 (2002)
Calculated physicochemical properties (?):
 Heavy Atoms30Rings1Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
456.28Topological Polar
Surface Area
89.90Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP5.17Molar
Refractivity
125.03